methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane

C15H30N4O3S2 — CID 162002519

IUPACmethyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane
SMILESC1CCOC1.NC(=S)N1CCOCC1.[H]/N=C(\SC)N1CCOCC1
InChIInChI=1S/C6H12N2OS.C5H10N2OS.C4H8O/c1-10-6(7)8-2-4-9-5-3-8;6-5(9)7-1-3-8-4-2-7;1-2-4-5-3-1/h7H,2-5H2,1H3;1-4H2,(H2,6,9);1-4H2/b7-6-;;
InChIKeyYSKBLWSDIMOWMN-AQTVDGORSA-N
MW378.56 g/mol
LogP0.98
Rot. Bonds

About methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane

methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane (PubChem CID 162002519) has the molecular formula C15H30N4O3S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane.

Molecular Properties

Compound Namemethyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane
PubChem CID162002519
Molecular FormulaC15H30N4O3S2
Molecular Weight378.56 g/mol
Exact Mass378.18
IUPAC Namemethyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane
SMILESC1CCOC1.NC(=S)N1CCOCC1.[H]/N=C(\SC)N1CCOCC1
InChIInChI=1S/C6H12N2OS.C5H10N2OS.C4H8O/c1-10-6(7)8-2-4-9-5-3-8;6-5(9)7-1-3-8-4-2-7;1-2-4-5-3-1/h7H,2-5H2,1H3;1-4H2,(H2,6,9);1-4H2/b7-6-;;
InChIKeyYSKBLWSDIMOWMN-AQTVDGORSA-N
XLogP0.98
TPSA84.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl morpholine-4-carboximidothioate
CID 8006837
methyl morpholine-4-carbodithioate
CID 5043631
1,3-oxazolidine-3-carbothioamide
CID 57154446
oxolane;thiourea
CID 158974032
N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide
CID 83037181
cyclopentyl(1,4-oxazepan-4-yl)methanimine
CID 63181570
aziridine-1-carbothioamide
CID 14475557
CID 177489628
CID 177489628
Morpholine-4-carboselenoamide
CID 12008371
bis(morpholine-4-carboximidamide);sulfate
CID 73010846
ethane;2-methyl-1-morpholin-4-ylprop-2-en-1-imine
CID 163273415
cyclopropyl(1,4-oxazepan-4-yl)methanimine
CID 63181568

Frequently Asked Questions

What is the IUPAC name of methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane?
The IUPAC name of methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane (CID 162002519) is methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane.
What is the SMILES notation for methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane?
The canonical SMILES for methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane is C1CCOC1.NC(=S)N1CCOCC1.[H]/N=C(\SC)N1CCOCC1.
What is the InChIKey of methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane?
The InChIKey is YSKBLWSDIMOWMN-AQTVDGORSA-N. The full InChI is InChI=1S/C6H12N2OS.C5H10N2OS.C4H8O/c1-10-6(7)8-2-4-9-5-3-8;6-5(9)7-1-3-8-4-2-7;1-2-4-5-3-1/h7H,2-5H2,1H3;1-4H2,(H2,6,9);1-4H2/b7-6-;;.
What are the key properties of methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane?
methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane has a molecular weight of 378.56 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl morpholine-4-carboximidothioate;morpholine-4-carbothioamide;oxolane is sourced from PubChem (CID 162002519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).